AGP-based unitary coupled cluster theory for quantum computers
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Electronic structure methods typically benefit from symmetry breaking and restoration, specially in the strong correlation regime. The same goes for ansätze on a quantum computer. We develop a unitary coupled cluster method based on the antisymmetrized geminal power (AGP)—a state formally equivalent to the number-projected Bardeen–Cooper–Schrieffer wavefunction. We demonstrate our method for the single-band Fermi–Hubbard Hamiltonian in one and two dimensions. We also explore post-selection as a state preparation step to obtain correlated AGP and prove that it scales no worse than O(√M) in the number of measurements, thereby making it a less expensive alternative to gauge integration to restore particle number symmetry.
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Khamoshi, Armin, Chen, Guo P., Evangelista, Francesco A., et al.. "AGP-based unitary coupled cluster theory for quantum computers." Quantum Science and Technology, 8, no. 1 (2022) IOP Publishing: https://doi.org/10.1088/2058-9565/ac93ae.